4-(imidazol-1-ylmethyl)benzoic acid

C11H10N2O2 — CID 10330479

IUPAC4-(imidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKeyPBTHRDAMTTXZFL-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.63
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)benzoic acid

4-(imidazol-1-ylmethyl)benzoic acid (PubChem CID 10330479) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)benzoic acid
PubChem CID10330479
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-(imidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKeyPBTHRDAMTTXZFL-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(imidazol-1-ylmethyl)benzoic acid (CID 10330479) is 4-(imidazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(imidazol-1-ylmethyl)benzoic acid is O=C(O)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)benzoic acid?
The InChIKey is PBTHRDAMTTXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15).
What are the key properties of 4-(imidazol-1-ylmethyl)benzoic acid?
4-(imidazol-1-ylmethyl)benzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 10330479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).